tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C35H37F4N3O8 — CID 87134472

About tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 87134472) has the molecular formula C35H37F4N3O8 and a molecular weight of 703.69 g/mol. Its IUPAC name is tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 87134472
• Molecular Formula: C35H37F4N3O8
• Molecular Weight: 703.69 g/mol
• Exact Mass: 703.25
• IUPAC Name: tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(C)C(NC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C35H37F4N3O8/c1-19(2)30(42-34(47)33(46)40-21-11-13-22(14-12-21)48-17-20-9-7-6-8-10-20)32(45)41-25(16-27(44)50-35(3,4)5)26(43)18-49-31-28(38)23(36)15-24(37)29(31)39/h6-15,19,25,30H,16-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)
• InChIKey: LSJJGDCRAQLQKI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 87134472) is tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)C(NC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is LSJJGDCRAQLQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N3O8/c1-19(2)30(42-34(47)33(46)40-21-11-13-22(14-12-21)48-17-20-9-7-6-8-10-20)32(45)41-25(16-27(44)50-35(3,4)5)26(43)18-49-31-28(38)23(36)15-24(37)29(31)39/h6-15,19,25,30H,16-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,47).

What are the key properties of tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 703.69 g/mol, XLogP of 4.77, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-methyl-2-[[2-oxo-2-(4-phenylmethoxyanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 87134472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).